tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene

C28H44O5 — CID 158653952

IUPACtert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESC=C(C)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=Cc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C13H18O.C8H14O2.C7H12O2/c1-5-11-6-8-12(9-7-11)10-14-13(2,3)4;1-6(2)7(9)10-8(3,4)5;1-5-6(8)9-7(2,3)4/h5-9H,1,10H2,2-4H3;1H2,2-5H3;5H,1H2,2-4H3
InChIKeyIBWXZHVFDAHSBD-UHFFFAOYSA-N
MW460.66 g/mol
LogP7.06
Rot. Bonds5

About tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene

tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene (PubChem CID 158653952) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene.

Molecular Properties

Compound Nametert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
PubChem CID158653952
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Nametert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
SMILESC=C(C)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=Cc1ccc(COC(C)(C)C)cc1
InChIInChI=1S/C13H18O.C8H14O2.C7H12O2/c1-5-11-6-8-12(9-7-11)10-14-13(2,3)4;1-6(2)7(9)10-8(3,4)5;1-5-6(8)9-7(2,3)4/h5-9H,1,10H2,2-4H3;1H2,2-5H3;5H,1H2,2-4H3
InChIKeyIBWXZHVFDAHSBD-UHFFFAOYSA-N
XLogP7.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
The IUPAC name of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene (CID 158653952) is tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene.
What is the SMILES notation for tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
The canonical SMILES for tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene is C=C(C)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=Cc1ccc(COC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
The InChIKey is IBWXZHVFDAHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C8H14O2.C7H12O2/c1-5-11-6-8-12(9-7-11)10-14-13(2,3)4;1-6(2)7(9)10-8(3,4)5;1-5-6(8)9-7(2,3)4/h5-9H,1,10H2,2-4H3;1H2,2-5H3;5H,1H2,2-4H3.
What are the key properties of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene?
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene has a molecular weight of 460.66 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene is sourced from PubChem (CID 158653952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).